Information card for entry 2243415

Structure parameters

• Chemical name: 1-Ethyl 2-methyl 3,4-bis(acetyloxy)pyrrolidine-1,2-dicarboxylate
• Formula: C13 H19 N O8
• Calculated formula: C13 H19 N O8
• SMILES: O=C(OCC)N1[C@H]([C@H](OC(=O)C)[C@@H](OC(=O)C)C1)C(=O)OC.O=C(OCC)N1[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)C1)C(=O)OC
• Title of publication: 1-Ethyl 2-methyl 3,4-bis(acetyloxy)pyrrolidine-1,2-dicarboxylate: crystal structure, Hirshfeld surface analysis and computational chemistry
• Authors of publication: Dallasta Pedroso, Sofia; Caracelli, Ignez; Zukerman-Schpector, Julio; Soto-Monsalve, Monica; De Almeida Santos, Regina H.; Correia, Carlos Roque D.; Llanes Garcia, Ariel L.; Kwong, Huey Chong; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• Pages of publication: 967 - 972
• a: 6.8291 ± 0.0005 Å
• b: 7.867 ± 0.0011 Å
• c: 15.814 ± 0.003 Å
• α: 100.607 ± 0.011°
• β: 99.011 ± 0.01°
• γ: 105.054 ± 0.007°
• Cell volume: 787.5 ± 0.2 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes